2-bromo-N-ethyl-N-(trifluoromethyl)aniline

C9H9BrF3N — CID 71635113

IUPAC2-bromo-N-ethyl-N-(trifluoromethyl)aniline
SMILESCCN(c1ccccc1Br)C(F)(F)F
InChIInChI=1S/C9H9BrF3N/c1-2-14(9(11,12)13)8-6-4-3-5-7(8)10/h3-6H,2H2,1H3
InChIKeyWCJQTVTVEPENIO-UHFFFAOYSA-N
MW268.08 g/mol
LogP3.80
Rot. Bonds2

About 2-bromo-N-ethyl-N-(trifluoromethyl)aniline

2-bromo-N-ethyl-N-(trifluoromethyl)aniline (PubChem CID 71635113) has the molecular formula C9H9BrF3N and a molecular weight of 268.08 g/mol. Its IUPAC name is 2-bromo-N-ethyl-N-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-ethyl-N-(trifluoromethyl)aniline
PubChem CID71635113
Molecular FormulaC9H9BrF3N
Molecular Weight268.08 g/mol
Exact Mass266.99
IUPAC Name2-bromo-N-ethyl-N-(trifluoromethyl)aniline
SMILESCCN(c1ccccc1Br)C(F)(F)F
InChIInChI=1S/C9H9BrF3N/c1-2-14(9(11,12)13)8-6-4-3-5-7(8)10/h3-6H,2H2,1H3
InChIKeyWCJQTVTVEPENIO-UHFFFAOYSA-N
XLogP3.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.08
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-ethyl-N-(trifluoromethyl)aniline?
The IUPAC name of 2-bromo-N-ethyl-N-(trifluoromethyl)aniline (CID 71635113) is 2-bromo-N-ethyl-N-(trifluoromethyl)aniline.
What is the SMILES notation for 2-bromo-N-ethyl-N-(trifluoromethyl)aniline?
The canonical SMILES for 2-bromo-N-ethyl-N-(trifluoromethyl)aniline is CCN(c1ccccc1Br)C(F)(F)F.
What is the InChIKey of 2-bromo-N-ethyl-N-(trifluoromethyl)aniline?
The InChIKey is WCJQTVTVEPENIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3N/c1-2-14(9(11,12)13)8-6-4-3-5-7(8)10/h3-6H,2H2,1H3.
What are the key properties of 2-bromo-N-ethyl-N-(trifluoromethyl)aniline?
2-bromo-N-ethyl-N-(trifluoromethyl)aniline has a molecular weight of 268.08 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-ethyl-N-(trifluoromethyl)aniline is sourced from PubChem (CID 71635113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).